REMARK Name = BDB056668 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.138 -0.707 -0.882 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.930 -0.006 -0.121 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.083 -0.974 0.306 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.517 -1.989 -0.764 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.664 -2.021 -2.045 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.163 -0.934 -3.019 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.183 -1.784 -1.719 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.691 -2.475 -2.242 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.439 0.739 1.129 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.551 2.139 1.200 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.135 2.835 2.338 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.384 2.138 3.426 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.915 2.997 4.817 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.481 0.751 3.391 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.068 0.055 2.252 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.297 -0.246 0.882 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.674 -0.469 2.218 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.769 0.200 2.766 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.207 -0.082 4.406 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.507 1.095 1.997 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.149 1.322 0.670 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.052 0.657 0.116 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.513 -0.132 -1.076 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 0.840 1.380 -3.038 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.513 1.293 -1.677 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.414 -0.221 0.179 0.00 0.00 +0.128 C BRANCH 26 27 ATOM 27 N LIG 1 3.848 -0.229 -0.173 0.00 0.00 -0.192 NA ATOM 28 H LIG 1 4.178 0.491 -0.814 0.00 0.00 +0.148 HD BRANCH 27 29 ATOM 29 S LIG 1 4.937 -0.454 1.097 0.00 0.00 +0.032 S ATOM 30 O LIG 1 6.252 -0.299 0.518 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 4.546 -1.641 1.820 0.00 0.00 -0.158 OA BRANCH 29 32 ATOM 32 C LIG 1 4.661 0.932 2.245 0.00 0.00 +0.148 C ATOM 33 C LIG 1 5.049 2.279 1.696 0.00 0.00 +0.029 C ATOM 34 C LIG 1 5.902 1.617 2.745 0.00 0.00 +0.029 C ENDBRANCH 29 32 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 -1.858 -3.430 -2.682 0.00 0.00 +0.136 C BRANCH 35 36 ATOM 36 C LIG 1 -1.058 -3.793 -3.910 0.00 0.00 +0.306 C ATOM 37 O LIG 1 -0.580 -4.894 -4.137 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -1.000 -2.835 -4.848 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -0.438 -3.242 -5.542 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11